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Quasibound continuum states in photoionization: Photoelectron-vibrational coupling
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10.1063/1.2743430
/content/aip/journal/jcp/126/24/10.1063/1.2743430
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/24/10.1063/1.2743430

Figures

Image of FIG. 1.
FIG. 1.

The vibrationally resolved photoelectron spectrum of .

Image of FIG. 2.
FIG. 2.

Measured vibrational branching ratios for all single quantum vibrational excitations.

Image of FIG. 3.
FIG. 3.

Photoionization cross section and asymmetry parameter for the photoionization at the ground-state equilibrium geometry. Theoretical results from DFT (Ref. 25) and calculations (Ref. 24) are reported along with the experimental data from dipole (Ref. 17) and photoelectron spectroscopy (Ref. 20). The TDDFT profiles are the result of a convolution of the original data with a Gaussian function having a full width at half maximum of .

Image of FIG. 4.
FIG. 4.

Eigenphase sum for the photoionization channel.

Image of FIG. 5.
FIG. 5.

Contour plots of the ASME computed wave functions for the resonant states in a plane containing the Si and two of the F atoms. The other two F atoms are above and below the plane at the location indicated by the F atom in the figure that is connected to the Si atom by the dashed line. On the left is the state with (, ) corresponding to a photon energy of and on the right is the state with (, ) corresponding to a photon energy of

Image of FIG. 6.
FIG. 6.

Perspective views of three-dimensional images of the ASME resonant states. On the left is the state with (, ) and on the right is the state with (, )

Image of FIG. 7.
FIG. 7.

Most important partial wave contributions to the computed shape resonances. The Si atom is located at and the F atoms are located at , as indicated by the vertical lines.

Image of FIG. 8.
FIG. 8.

Measured and predicted vibrational branching ratio for the excitation of the totally symmetric mode following photoionization. Both the data from the earlier dispersed fluorescence study (Ref. 26) and the current photoelectron data are given. The dispersed fluorescence data are scaled to the current photoelectron results. The results of vibrational averaging with eigenfunctions of harmonic oscillators are indicated by the full line. The dashed line indicates the full ab initio calculations.

Image of FIG. 9.
FIG. 9.

Dependence of the cross section on the vibrational coordinate.

Tables

Generic image for table
Table I.

Experimental vibrational frequencies (meV) for the state estimated from the first vibrational transitions observed in present PES spectrum. Values in parenthesis are the difference between excitations. The currently available experimental data are also reported.

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/content/aip/journal/jcp/126/24/10.1063/1.2743430
2007-06-29
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quasibound continuum states in SiF4(D̃A12) photoionization: Photoelectron-vibrational coupling
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/24/10.1063/1.2743430
10.1063/1.2743430
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